Dear Christoph
Thanks a lot for your reply and hints
I was able to build VOTCA successfully
I used sqlite3 because i want to perform ctp and xtp calculations
I have one more question, for running the ibi_lammps example in
csg_tutorials/spce
I am trying to supply the location of my lammps executable in the
settings.xml but i think i am making a mistake there
I want to use the lmp_mpi executable to run my jobs in parallel
I am writing it like this
<!-- general options for inverse script -->
<inverse>
<!-- 300*0.00831451 lammps units -->
<kBT>2.49435</kBT>
<!-- use lammps as simulation program -->
<program>/home/smaheshwari/lammpspimd/lammps-17Nov16/src/lmp_mpi</program>
<!-- lammps specific options -->
<lammps>
<!-- lammps script to run !-->
<script>spce.in</script>
<!-- topology to be used by csg_stat !-->
<topol>topol.xml</topol>
<!-- traj file created by lammps !-->
<traj>traj.dump</traj>
</lammps>
Could you please point out what is the mistake that i am making
sincerely
sudeep
On Monday, October 2, 2017 at 7:13:17 PM UTC+2, Christoph Junghans wrote:
>
> 2017-10-02 4:08 GMT-06:00 Sudeep Maheshwari <[email protected]
> <javascript:>>:
> > I found the web page showing the commands to force search locations, i
> am
> > able to include commands for the location of SQLITE but the GROMACS is
> > installed as a module which works when i load it using "module load
> gromacs"
> > on the cluster.
> > Also after even after specifying the locations for the directory of
> sqlite,
> > the program is not able to detect it and shuts out with the error of No
> > package sqlite3 found.
> >
> > Could you please suggest me some solution of both of these problems
> > I am using the command ./build.sh --prefix ~/votca --dev
> > -DSQLITE_INCLUDE_DIR=/home/smaheshwari/bin/include
> > -DSQLITE_LIBRARY=/home/smaheshwari/bin/lib -DWITH_GMX=OFF tools csg kmc
> moo
> > ctp ctp-tutorials ctp-manual
> If don't need ctp, you also don't need sqlite3 as well and can disable
> it with the "-DWITH_SQLITE3=OFF" option, csg works without sqlite3.
>
> If you need ctp, you will need to add
> -DSQLITE3_INCLUDE_DIR="/home/smaheshwari/bin/include" and
> -DSQLITE3_LIBRARY="/home/smaheshwari/bin/lib/libsqlite3.so"
> Please note, that we are requiring sqlite3 for ctp and hence both
> variables are called SQLITE3 (note the "3"), and cmake wants
> SQLITE3_LIBRARY to be that path to the library, incl. the library name
> itself.
>
> You can use cmake-gui to see all variables:
> $ export CMAKE=cmake-gui
> $ ./build.sh --prefix ~/votca --dev ....
>
> For more hints see: https://github.com/votca/csg/wiki/Installing
>
> Christoph
> >
> > sudeep
> >
> >
> > On Monday, October 2, 2017 at 11:06:23 AM UTC+2, Sudeep Maheshwari
> wrote:
> >>
> >> Thanks a lot for the reply christoph
> >>
> >> I am facing some more problem in compiling VOTCA, as compiling without
> >> sqlite3 is not working and i figured out that i might need gromacs
> somewhere
> >> down the line
> >>
> >> Could you please tell me how to force search location for gromacs and
> >> sqlite3 while building votca.
> >>
> >> I was trying the following command but now i want to specify location
> of
> >> gromacs and sqlite3 while building
> >> ./build.sh --prefix ~/votca --dev -DWITH_GMX=OFF tools csg kmc moo ctp
> >> ctp-tutorials ctp-manual
> >>
> >> cheers
> >> sudeep
> >>
> >> On Friday, September 29, 2017 at 11:04:49 PM UTC+2, Christoph Junghans
> >> wrote:
> >>>
> >>> Sudeep,
> >>>
> >>>
> >>>
> >>> 2017-09-29 9:02 GMT-06:00 Sudeep Maheshwari <[email protected]>:
> >>> > Hello All
> >>> >
> >>> > I am new to installing and using VOTCA. We dont use Gromacs in our
> >>> > group and
> >>> > i have to make VOTCA work with LAMMPS.
> >>> > Could someone please point out how to use build.sh to make Votca on
> my
> >>> > computer with LAMMPS as the MD software and not Gromacs.
> >>> You can compile VOTCA with -DWITH_GMX=OFF to disable the gromacs
> backend.
> >>>
> >>> > Any hint in this direction would be very valuable. Also if someone
> >>> > could
> >>> > comment on how good does LAMMPS work with VOTCA would be nice.
> >>> There are a couple of tutorials using LAMMPS in csg-tutorials:
> >>> $ ls -d */*lammps*
> >>> spce/ibi_lammps spce/realtime_lammps spce/re_lammps
> >>>
> >>> And searching the mailing also has some help on LAMMPS:
> >>>
> >>> <
> https://groups.google.com/forum/#!searchin/votca/lammps%7Csort:relevance>
> >>> there are even a version of the propane/ibi tutorial for LAMMPS:
> >>> <https://groups.google.com/d/msg/votca/FeFw9xYgU6k/aQoDwIqGwaoJ>
> >>>
> >>> If you need something specific just ask!
> >>>
> >>> Christoph
> >>> >
> >>> > cheers
> >>> > sudeep
> >>> >
> >>> > --
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> >>> > Groups
> >>> > "votca" group.
> >>> > To unsubscribe from this group and stop receiving emails from it,
> send
> >>> > an
> >>> > email to [email protected].
> >>> > To post to this group, send email to [email protected].
> >>> > Visit this group at https://groups.google.com/group/votca.
> >>> > For more options, visit https://groups.google.com/d/optout.
> >>>
> >>>
> >>>
> >>> --
> >>> Christoph Junghans
> >>> Web: http://www.compphys.de
> >
> > --
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>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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